1-(2-methylpropyl)-1,4-diazepane

• ChemBase ID: 33332
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CC(C)C)CCCNCC1
• Canonical SMILES: CC(CN1CCNCCC1)C
• InChI: InChI=1S/C9H20N2/c1-9(2)8-11-6-3-4-10-5-7-11/h9-10H,3-8H2,1-2H3
• InChIKey: JYVUQGFHFSVKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpropyl)-1,4-diazepane
• Synonyms: 1-(2-methylpropyl)-1,4-diazepane; 1-Isobutyl-1,4-diazepane

Database IDs

• CAS Number: 59039-62-2
• MDL Number: MFCD09055335
• PubChem SID: 160996639
• PubChem CID: 12236529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3057945
• LogD (pH = 7.4): -2.196318
• Log P: 0.958504
• Molar Refractivity: 49.3531 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%